2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile

C20H28N6O — CID 3077662

IUPAC2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1
InChIInChI=1S/C20H28N6O/c1-16-4-8-25(9-5-16)15-19-3-2-18(27-19)14-23-6-10-26-11-7-24-20(26)17(12-21)13-22/h2-3,16,23-24H,4-11,14-15H2,1H3
InChIKeyHYRWJXSSFVSUQH-UHFFFAOYSA-N
MW368.49 g/mol
LogP1.77
Rot. Bonds7

About 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 3077662) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID3077662
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCC1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1
InChIInChI=1S/C20H28N6O/c1-16-4-8-25(9-5-16)15-19-3-2-18(27-19)14-23-6-10-26-11-7-24-20(26)17(12-21)13-22/h2-3,16,23-24H,4-11,14-15H2,1H3
InChIKeyHYRWJXSSFVSUQH-UHFFFAOYSA-N
XLogP1.77
TPSA91.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 3077662) is 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is CC1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1.
What is the InChIKey of 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is HYRWJXSSFVSUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-16-4-8-25(9-5-16)15-19-3-2-18(27-19)14-23-6-10-26-11-7-24-20(26)17(12-21)13-22/h2-3,16,23-24H,4-11,14-15H2,1H3.
What are the key properties of 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 368.49 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 3077662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).